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0.94.12 2020-09-xx
- added a trapezoidal peak function and its generalized as well as its symmetric variant
- added some cluster models from [Larsen 2020]
- implemented a modified DAB model assuming a deformation and subsequent random orientation average of the standard DAB model
- implemented structure factors for multilamellar structures as plug-in function and added the monodisperse stacking case.
In earlier version only the more practically relevant case of polydisperse case was implemented.
- added structure factors for one and two dimensional hard sphere potentials both for aligned structures in a certain direction as well as for random oriented 1D structures.
- the model Pcs:Plate+Chains(RW) now assumes always a non-zero surface area to avoid division by zero for zero layer thickness
- fixed a memory leak, when resolution function for single data set was used
- added form factor for ring polymer under shear flow in the approximation of Rousse modes
- successfully updated from gsl2.5 to gsl2.6 library.
- added a plugin for randomly oriented ellipsoids with a gamma-size distribution, where the integration over the size distribution can be performed analytically.
- added a generalized and lesser generalised form factor according to Fedorova describing several shapes and geometries of objects depending on only one size parameter visible in the q-range of the SAS instrument
- added a form factor describing the scaling function of a phase separating system after a quench in the miscibility gap
- added form factor for cylinders with a fuzzy interface (Pcs:Boucher cyl., Pcs:Boucher2 cyl., Pcs:fuzzy cyl., Pcs:linear shell cyl.) and the corresponding profiles in real space ("profile:Boucher cyl.", "profile:Boucher2 cyl.", "profile:fuzzy cyl.", "profile:linear shell cyl.")
- added in integral structural parameters a command for developing model-free calculations of size distributions using EM algorithms as well as Maximum Entropy methods and traditional Tikhonov regularization methods. This part is still experimental and not well documented in the manual.
- bug fix for TetraheadronDoubleShell. The double sum over the number of spheres has been corrected.
- bug fix in Porod cylinder as by moving the form factor to the plugin area the length parameter was assigned to the wrong index of the parameter array.
- supplied those models available for SESANS analysis as multiple scattering models because the projected correlation function is directly related to the intermediate function s(r) as described in the reference paper from Schelten and Schmatz, J. Appl. Cryst. (1980). 13, 385-390
- bug fix in the SESANS model of G_gDAB(z)
- added form factors of clipped random waves for 5 different two-point correlation functions
- added form factor of a stochastic model of a boolean union model of spheres with LogNorm size distribution.
- added form factor of a stochastic model of a dead-leave model of spheres with LogNorm size distribution.
- added form factors of polymers under shear flow
- added anisotropic form factor for step deformed networks according to the tube models of Warner-Edwards and a second one from Heinrich-Straube-Helmis
- added some additional azimuthal intensity distributions valid for long objects with certain orientation distribution (Maier-Saupe, Onsager)
- added some azimuthal intensity distributions based on the model of sheared cylinders and spheroids following a Maier-Saupe, Onsager, Heaviside, Gauss, or a Boltzmann orientation distribution. These functions return I(psi) instead of I(q)
- extended the reading routine for SESANS data. A common file format has been established. These data files have in their header a version information (FileFormatVersion 1.0). At the moment some old formats from Delft, where the projected correlation function still has to be calculated from the polarisation and the new format 1.0 are supported.
- removed the old entries for mass fractal structure factors which have been moved to the plug-in sub-menu.
- added some structure factors for worm-like micelles: one RPA approximation and three different PRISM approximations. For all of them an exponential length distribution is included.
0.94.11 2018-11-15
- reduced the frequency of updating the progress bar as well as checking of pressing the interrupt button to maximal 10 times per second.
- added two additional form factors for ring polymers with excluded volume effects (RingPolymerBZ, RingPolymerBMB) and renamed the old one from FlexibleRingPolymer to RingPolymerCasassa
- bug fix in ring polymers, daisy-like ring and m-membered twisted ring.
- bug fix of GzSphere, returns wrong value for z>2R
- bug fix of GzgDAB for extrapolation to z->0
- added two more models for P'(Q) of thin cylindrical objects describing wormlike structure: "Koyama worm" and "freely joined chain of rods"
- Some form factors for polymers like Gaussian chains, star polymers and ring polymers have been moved to the plug-in area.
- As all peak functions are now available as plug-ins the obsolete old code has been deleted
- The Lorenz-Mie form factors for static light scattering are now made available as plug-in form factors
- SASfit now tries to avoids starting a new fit or simulation before the previous one is finished
- Successfully updated from gsl2.4 to gsl2.5 library.
- The new 2D/3D hard sphere structure factors are now available in the structure factor plug-in folder named "Hard Sphere 2D/3D"
- update to FFTW 3.3.8 worked after disabling threads however on Windows McAfee had to switched off during configure process.
- implemented some thermodynamic self-consistent hard sphere structure factors based on the rational function approximation method
- tried to avoid overflow of sinh-function in the model "Khodolenko-Worm"
- now between thin objects (local planar and local cylindrical approximation) and anisotropic shapes is distinguished.
- started to implement a 2D fit routine, which can fit data of a single detector position
- new plug-in folder for azimuthal data
- new plug-in folder for deformed or sheared objects
- new form factors for partly aligned cylinders and ellipsoids following a Maier-Saupe, Onsager, Heaviside, Gauss, or a Boltzmann orientation distribution
- new factor of a reptating chain after a deformation step
- new plug-in structure factors for 2-dimensional fluids of monodisperse hard spheres, "2D hard disks (Rosenfeld)" and "2D hard disks (Guo)"
0.94.10 2018-03-20
- The form factors "Ellipsoid i" "Ellipsoid ii" "EllipsoidalCoreShell", and "triaxEllShell1" have been disabled and replaced by a series of plug-in functions. Those replacements make use of a faster routine for multidimensional integrals (pcubature). Because of this an optional size distribution became part of the supplied plug-in form factors.
- bug fix of unit conversion via clipboard
- added a plug-in for a random flight structure factor
- bug fix in the algorithm for calculating the resolution parameter in case of averaging neighboring data points
- plug-in implementation of several variants of helices
- plug-in for rectangular parallelepipeds have been extended so that it can have a size distribution of one, two or all three axis. The multiple integration is done by using the pcubature code from Steven G. Johnson
- multi dimensional integration package "cubature" from Steven G. Johnson becomes generally available also in plug-ins (https://github.com/stevengj/cubature)
0.94.9 2017-08-16
- changed scaling of SESANS correlation functions by factor 1/(2pi)^2
- unit conversion for reading ASCII files corrected and extended
- update to FFTW 3.3.6-pl2 did not work, went back to 3.3.5
- updated to gsl 2.4
- bug fix: resolution bar was not plotted properly
- Uncertainties on x and y axis are now plotted symmetrically from x+-Delta_x and y+-Delta_y.
Before they were plotted from x+-0.5*Delta_x and y+-0.5*Delta_y.
0.94.8 2016-12-16
- moved all peak functions into the plug-in area.
- Added the possibility to apply after the summation of all scattering contributions a final operator.
At the moment between three operator can be chosen:
1) Unit operator which does not do anything with the data
2) Taking the Hankel transform 2pi*H[I(Q)] for converting SAS model into a projected correlation function G(delta),
which defines the SESANS signal
3) Applying the operator from 2) and taking the exponential function of it exp(2pi*H[I(Q)]) to get SESANS signal
- For the extension to SESANS also an option for reading SESANS data has been supplied.
The format has been defined by TU Delft and has the default extension *.ses.
- added a model for of a self-fine random density distribution (gDAB) both under non-particular
structures as well as under SESANS as a correlation function.
- added a SESANS correlation function for a generalized Gaussian chain for Flory exponents between nu ϵ (0,1/2)
- updated to FFTW 3.3.5
- updated to sundials 2.7.0
- updated to gsl 2.3
- supplying some alternative integration routines for integrating over the size distribution
- bug fix of sasfit_integrate routine, which caused a crash when called from plug-in functions
- first minimal routine for reading simple ASCII data from ALV-5000 with single correlation function for DLS-analysis
- adding the PLHNC and RMSA closure to the OZ solver
- fixed a bug in the scaling parameter of the Teubner-Strey model
- bug fix in routine for reading data in BerSANS format
0.94.7 2016-04-25
- implementation of another cumulant formula for DLS
- Bug-fix in the unit conversion routine
- implementation of GMRES, Bi-CGStab, TFQMR and Andersen Acceleration
for solving efficiently the Ornstein Zernicke fix-point problem
- bug fix: since version 0.94.4 the new interrupt option suppressed
a proper error reporting to the GUI for undefined input values
- removed some old structure factors,
which were rarely used and theoretically not up to date
- a first version of a plug-in for ordered mesoscopic and nano structures.
The plug-in is providing a part of the structure factors available
in the software package "scatter" from S. Förster.
- plug-in of a radial profile for a sphere resulting in a Porod law both below and above Q^-4
0.94.6 2014-12-14
- improved analysis of confidence intervals of fit parameters:
- click-able correlation coefficients in the matrix highlight associated
pair of fit parameters
- covariance matrix elements are highlighted according to their correlation
coefficient
- highlighting and selection of correlated params improved
0.94.5 2014-10-03
- storing intensity and size distribution in batch processing routine
- changed the width of the error bar, assuming that the supplied error is FWHM
- changed the internal procedure for plotting error bars
- resolution parameter can now also be plotted
- changed the order of plotting the fit results
in "integral structural parameters"
- interruption of batch processing or series analysis implemented
0.94.4 2014-09-03
- a new interrupt button can stop now the intensity evaluation of fitting
procedure after each q-value. Before the whole scattering curve needed to be
calculated.
- progress bar has been added to the GUI
- bug fix in plotting error bars of multiple data sets.
- implementation of another method for thinning out oversampled data sets. The
new methods is performing an averaging of data points depending on a
user-defined maximum allowed q-smearing and a user-defined maximum distance
in intensity in units of the error bar of the data points, i.e. an averaging is
only performed, if the intensities look similar with n-times the intensity
error bars.
- bug fix in GUI if one wants to forget old data and load a new data sets.
0.94.3 2014-07-02
- bug fix in the plug-in for parallel epiped
- spelling errors in the menu interface
- in case of slow convergence the OZ solver can be interrupted now
0.94.2 2014-06-02
- new binding for zoom option, which works better for a mouse with one button
(plot zoom by ctrl+left-mouse btn)
- removed <delete> key binding for scattering contributions
- Added several iteration schemes for finding the fix-point of the OZ equation.
- Added a tab for the total correlation function h(r)
- Added also some root finding algorithms for solving OZ equation.
- resolution parameter from file was not scaled during the change of units for Q
- bug fix in calculation of xi for sq for wormlike structures (PS1 model)
- wrong label for contrast in Teubner-Strey model
- bug fix in SPHERE+R^-a_Nagg form factor in assignment of core volume
- data export format set to scientific notation in the form x.yyyE?zz only
0.94.1 2014-02-05
- added missing parameter label for Hamaker constant in DLVO potential
- Penetrable Sphere Model was not properly assigned.
- added all available plug-in into the distribution binaries
0.94.0, 2014-01-20
- A new interface for solving the Ornstein Zernike equation for different
closure relations and potentials (OZ-solver) has been added. The solutions
of the OZ-solver can be used as a structure factor as a spline function without
the possibility to fit a parameter of the potential at the moment.
- manual has been extended for the ferro-fluid plug-in scattering functions
- orientation of the 2D simulation was rotated by 90deg.
- correction of the manual for Porod's approximation of cylinders.
- minor bug fix for Porod's approximation of long cylinders.
0.93.5, 2013-06-09
- implementation of the form factor and correlation function for spin misalignment
- bug fix for the scattering contribution of the individual chains in the form factors WORM*, ROD*, and DISC*
- bug fix in the form factor MagneticShellCrossTerm
- added some subfolders for form factor plug ins
- bug fix in the calculation of the scattering length density SLD(E) of x-rays
0.93.4, 2013-04-30
- in the menu for confidence interval the non-diagonal elements of
correlation matrix are shown together with the confidence interval for the fitted parameters as diagonal elements.
- added some additional parameters into the fit menu useful to evaluate the goodness of a fit
- new plug-in for "Parallelepiped_abc" of dimension a*b*c to be found under [by plugins|anisotropic obj]
- new plug-in for "generalized Guinier law" to be found under [by plugins|non-particular structures]
- Renamed HMI format into BerSANS format and did some debugging. Now also all masked data points (negative errors) are ignored.
- added key bindings <Home>, <End>, <PgUp>, <PgDn>, <Insert>, <Delete> for going to first|last|next|previous entry or to add and remove an entry
- adding plug-in with a series of form factor for strongly anisotropic structures
with local planar and local cylindrical shapes
- adding a new plug-in form factor for spheres with fuzzy interfaces. The existing form factors
ExpShell, LinShell and LinShell2 have been moved to this plug-in.
- New profiles are FuzzySphere and CoreShellMicrogel.
Also the related functions for calculating the corresponding radial profiles have been added.
- new section in the manual about absolute scale, molecular weight, etc.
- for the form factors "flat cylinder" "long cylinder",
and "Porod cylinder" the limiting case q==0 is now treated properly
- small bug fix in the peak function "Gamma (Area)" for checking validity of parameter
- bug fix of the resolution parameter handling in case it will be read in from a data file
- included under peak function the Maxwell distribution and the generalized Maxwell distribution
- batch fitting
0.93.3, 2011-05-04
- bug fix in the model "Stacked Discs". The structure factor describing the stacking order contained a bug.
- extended plug-in for stroboscopic measurements, especially for TISANE
- plotting: ignore negative y values on log() and sqrt() scales
- included Pcs_homogeneousCyl form factor
- bug fix of ferro fluid plug-in
- added radial averaged form factor in ferro-fluid plug-in
- extended the spline plug-in to be used also as form factors.
In case somebody wants to fit a spline function to e.g. a TEM size distribution,
this function need to be available as a form factor and not only as a size distribution.
- added configuration file 'config.ini' as replacement for deprecated sasfit_init_public.tcl
added switch for disabling 'about' popup at start time via config file
- added checkbox (ascii options) for ignoring zero(0) intensity at the beginning of data
- removed , as data column separator
- added substitution of , => . for data columns (German decimal format to English format)
- added interface function for covariance matrix output
- covariance matrix visualization with parameter highlighting
- added a chapter about particle number densities, volume fraction and absolute intensities in the manual.
- LogNorm_fp size distribution is now plug-in function. The new plug in is not backwards compatible.
The manual explains a bit the difficulties in describing the size distribution in terms of a volume fraction.
- added scrollbars for fit parameter window
0.93.2, 2010-07-06
- bug fix of ferro-fluid plug-in
- added radial averaged form factor
- included radial averaged form factors also for SAW model
- Extended the spline plug-in to be used also as form factors. In case somebody
wants to fit a spline function to a size distribution, this function needs to
be available as a form factor and not only as a size distribution.
- forwarding intermediate linear Guinier approximation results to the plot
window (green curve)
- display of linear Guinier approximation results in ISP text output window
- residuum window updated with linear Guinier approximation residuum
- by default disabled, see checkbox in ISP window
- fixed SLDCalculator in source package (missing data files)
- added KNOWN_BUGS.txt (not complete)
- optical (layout) GUI improvements:
- removed thick margin around text boxes for ISP/analyt results
- added resizeable file list in ISP window
- added resizeable 'merge files' list when loading data files
- added menu->tools->toggle console to show the console,
it is hidden by default now
- added 'OPTIM' parameter to src/CMakeLists.txt for optimized binary generation on
the underlying hardware, use: 'cmake <path> -DOPTIM=TRUE'
- added configuration file 'config.ini' as (working) replacement for deprecated
sasfit_init_public.tcl
- added switch for disabling 'about' popup at start time via config file
- added switch to set the default data directory
- added checkbox (ASCII options) for ignoring zero(0) intensity at the
beginning of data
0.93.1, 2010-05-13
- obsolete print menu entries removed
- fix of textual output bug (constant value 0)
0.93.0, 2010-05-05
- copy&paste-able text output, as well as csv export (semicolon separated) for
- integral structural parameters (ISP) data
- parameters of contributions
- moments of size distribution
- improved/rewritten file selection GUI for ISP series fitting
- new and improved plug-ins, i.e. form factors:
- Kratky Sphere
- JuelichCoreShell (rewritten)
- Langevin
- Pcs_homogeneousCyl
- data is always plotted first, below the calculated lines
- error bars are drawn behind data points
- fixed wrong plotting of very large error bars
- for log-plotting on the y-axis, negative data is ignored
(not plotted, was abs() before)
- fix to prevent the user from loading a SASfit project file as data
- fix in Form-Factor 'Background' (improved numerical stability)
- bug fix for saving parameter files on windows
- fix for saving *.par filenames with spaces
- bug fix in gui when selecting form factor "TwoAttachedSpheres"
- bug fix for "Singular Matrix" error
(may still occur because of other reasons)
- documentation update
0.92.3, 2010-01-02
- implemented three different versions for worm like chains as described
in Macromolecules 1996, 29, 7602-7612. They have been implemented as
structure factors [anisotropic obj|P'(Q):local cylindrical geometry],
so that it can be combined with different cross-section
form factors of local cylindrical objects
[anisotropic obj.|Pcs(Q) for cylindrical obj.].
- new form factor plug-in for a sphere with 3 shells
- new structure factor for a regular cluster up to maximal 5 particle
(tetrahedron like)
- correction of menue entry order for magnetic shell and
superparamagnetic shell
- new plug-in for ferro-fluid particles with a scheme similar to
the one from J.S. Pedersen for Gaussian Chains attached to a spherical particle
- bug fix in mMemberedTwistedRing
- two more default plot: Guinier (rods) and Guinier (sheets)
- bug fix in loglogistic peak
- implementation of asymptotic limits for fractals, which require a
numerical integration. The integration often fails for large q-values
for which an asymptotic solution is available or has been constructed.
- reprogrammed "SquareWell1" structure factor for a squared well potential
- replaced sasfit_qromb function by sasfit_integrate function in the
form factor for the torus. The sasfit_qromb routine did not work for some
unknown reason. This needs to be checked.
- new structure factor for a thin square well potential
- bug fix in BeaucageExpPowLaw2
- Bug fix for setting plot option "Holtzer" in multiple data set tab
- public initialization file for setting the default working directory
by the user to any path
0.92.2, 2009-10-08
- data reduction without data loss, after loading a project file
the data reduction can be reversed
- info message about a guessed error bar is displayed only once
when the ASCII options are changed (not for every file)
- added tooltip for complete filenames in merge window
- color for selected fit region stays at dark gray after loading an old project file
- removed unused help buttons in file open dialogs
- fixed error loop when adding new data to previously loaded project file
- fix for a homedir being e.g. 'U:\' at startup on Windows
- minor correction in the routine to guess the error bar (normalization)
when only two column are supplied
- fix of rare error "form factor param out of range: -1"
0.92.1, 2009-09-13
- fix for GUI problem with two plug-in form factors (contribution updates)
'If there are two plug-in model functions with a different number of
parameters, you can't switch/cycle trough the contributions anymore
(Next, Previous).'
- fix for saving a parameter file (file creation was disabled by accident
in previous version)
0.92.0, 2009-09-08
- data reduction when loading a data file
-> only a subset of data points can be loaded
based on the overall point count or distance between points
- default directory for file selection is the current users home directory now
- documentation update
- fixed doxygen documentation and latex issues
- Holtzer and Debye-Bueche plot style added
- fixed Bessel function evaluation for large values for resolution calculation
- fix for data file selection when error pops up and retry after input format correction
- fixed names of resolution parameter labels
- fixed error when loading default data file with SASfit installed in
directory with spaces (again)
- fixed bug with loading a 'new ..' data set when there were already some loaded
-> data structure maintenance issue
- unified window titles
0.91.1, 2009-07-08
- fixed behavior of 'add' button for multiple data file selection
- fixed multiple data file selection for filenames with spaces
- fixed behavior of 'new' button in merge dialog for single fitting
0.91.0, 2009-07-01
Since the previous version of SASfit (0.90.1, January 2009) there were a lot of changes to primarily improve the quality and portability of the code. Here is only a short summary of the larger changes done (as of July 1st, 2009):
- added detailed documentation on setup and installation of SASfit, as
well as plug-in development (how to add own model functions)
- fixed some bugs in plug-in framework
- added automatic determination of available plug-ins at build time
- enabled static building for plug-ins
- increasing maximum number of model parameter in GUI
- verified build compatibility for MacOS
- Extended and improved Scattering Length Density (SLD) Calculator.
Now the scattering length density for x-ray energies between 1keV and 24.9 keV can be calculated.
- a few new form factor have been included
- generalized Gaussian coil
- generalized Gaussian coil 1
- generalized Gaussian coil 2
- ellCylShell1
- ellCylShell2
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